(3R,4R)-N-cyclohexyl-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carboxamide

• ChemBase编号: 634024
• 分子式: C16H30N2O3
• 平均质量: 298.421
• 单一同位素质量: 298.22564283
• SMILES: C(=O)(N1C[C@H]([C@@](CC1)(CCOC)O)C)NC1CCCCC1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)NC1CCCCC1
• InChI: InChI=1S/C16H30N2O3/c1-13-12-18(10-8-16(13,20)9-11-21-2)15(19)17-14-6-4-3-5-7-14/h13-14,20H,3-12H2,1-2H3,(H,17,19)/t13-,16-/m1/s1
• InChIKey: LAFJXZXVRCHVPT-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-N-cyclohexyl-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carboxamide
• IUPAC传统名: (3R,4R)-N-cyclohexyl-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carboxamide
• 别名: (3R*,4R*)-N-cyclohexyl-4-hydroxy-4-(2-methoxyethyl)-3-methyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.369507
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.84059954
• LogD (pH = 7.4): 0.8406009
• Log P: 0.84060097
• 摩尔折射率: 82.7861 cm^3
• 极化性: 32.412052 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.01
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4